PhD is largely about leadership development. Advisors play a major role in it. Especially their management & mentorship styles. Research topics are secondary. ▫️ Below are the key points for establishing a great #research group. They will help your students excel. ▫️ 1.

Finally published (The Journal of Physical Chemistry C)!🚨💫 Are RMSE/MAE metrics enough to assess the performance of ML interatomic potentials? We present adaptively trained MLIPs with a direct assessment of performance through dynamical observables including full UQ. pubs.acs.org/doi/10.1021/ac… 🧵[1/6]

Ab initio molecular simulations suggest that previous pioneering experiments relating water's liquid-liquid transition to the shape of the melting lines of ice polymorphs may require reinterpretation. Pablo Piaggi Thomas E. Gartner III CSI CCSC Princeton Chemistry pubs.aip.org/aip/jcp/articl…

Delighted to announce the first paper of our PhD student Q. Gromoff published in Nanoscale journal family. Experiments and simulations were coupled to study the formation of AuAg nanoparticles doi.org/10.1039/D3NR04…

Forgot to talk about this paper in collaboration with Kevin Rossi, Claudio Zeni and G. D. Förster published in #CarbonTrends. We combined data-driven approaches with molecular dynamics simulations to observe the formation of carbon nanoparticles. doi.org/10.1016/j.cart…

See below an excellent opportunity to work with me and other researchers at NanoGUNE in a vibrant and international environment in the beautiful city of Donostia-San Sebastián. Contact me if you are interested in applying. The topic will be ML applied to molecular simulation.

We have a PhD opening within ht-MATTER - High-throughput modelling of Molecular crystals out-of-equilibrium - UCL Chemical Engineering! If you are interested in molecular simulations, crystal nucleation, & statmech, get in touch! RTs (RPs?) appreciated! Details: findaphd.com/phds/project/p…

Our first workshop of April, Machine Learning Force Fields, begins next week, 4/8, and is organized by Geneviève Dusson, Risi Kondor, Christoph Ortner, and Danny Perez: imsi.institute/activities/dat…

The Abstract submission for the 2024 edition of the Traffic and Granular Flow conference is open. We look forward to welcoming you in Lyon! tgf2024.sciencesconf.org #TGF2024 Lyon, France, 02-05 Dec. 2024.

Just got selected by the ANR for a simulations project on fluid transport in nanoporous polymers. I will soon be hiring a PhD student and a postdoc. ANR - Agence nationale de la recherche

New paper! With Arthur France-Lannord, we combined different rare event sampling techniques to isolate nucleating structures in nanoparticle crystallization. We focused on metallic systems but the method can surely be transferred to more complex systems ;) doi.org/10.1063/5.0200…

Best of atomistic machine learning list, major update. 60 new projects added. Seven universal potentials enter the list, along with an equal share of new generative, active learning, and electronic structure models, datasets and community resources. go.fzj.de/baml

Ever wanted to use Python and recreate the first Monte Carlo simulations that were made on an IBM 701 in the 50s? That's just 1 of the goal of "Learn molecular simulations with Python". Here, the EoS of argon is computed and compared to experiments: mdcourse.github.io

Come and join the team to work on some cool research linked to Atomic descriptors for MLIP. We have a 18-24 months postdoctoral position in partnership with Geneviève Dusson between Lille and Besançon. More info: mycore.core-cloud.net/index.php/s/rG…

📢 Paper + code release 📃💻 After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature! nature.com/articles/s4158…

Happy to share this new paper published in Comp Phys Comm on Steinhardt Gaussian Mixture Analysis which enables us to identify crystal and defects in complex materials. Massive thank you to my collaborators at UMET Université de Lille doi.org/10.1016/j.cpc.…

We extend our "crystalike" concept (i.e. when hydroxylation causes amorphous and crystalline nanosystems to behave alike) to titania nanoparticles with diameters up to 3.5 nm. #compchem #nanoparticles Miguel RP Angel Morales-Garcia pubs.acs.org/doi/10.1021/ac…

I have funding for a PhD student to work on atomistic ML, method development & application to atomic-scale study of solid-liquid interfaces (esp. batteries). Now accepting informal enquiries by email. Senior researchers, please let me know if you know of suitable candidates.